4-METHYLBENZALDEHYDE PROPYLENEGLYCOL ACETAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 4-METHYLBENZALDEHYDE PROPYLENEGLYCOL ACETAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 58244-29-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 94001 |
| IUPAC Name | 4-methyl-2-(4-methylphenyl)-1,3-dioxolane |
| InChI | InChI=1S/C11H14O2/c1-8-3-5-10(6-4-8)11-12-7-9(2)13-11/h3-6,9,11H,7H2,1-2H3 |
| InChI Key | VPBUQMKUEPQXKR-UHFFFAOYSA-N |
| Canonical SMILES | CC1COC(O1)C2=CC=C(C=C2)C |
| Molecular Formula | C11H14O2 |
| Wikipedia | 4-methylbenzaldehyde propyleneglycol acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.231 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 162.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A A A A A A A A A A A A A A A A A A A A S A A A A A w A A A A A A A A A A A B A A A A G g A A A A A A D B S w m A M y C I A A B A C A A i B C A A A C A A A g A A A I i A A A C I g Z J i K A M R i i M A A k w A E O q A e A w D A O Q A A A A A A A A A C A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 18.5 |
| Monoisotopic Mass | 178.099 |
| Exact Mass | 178.099 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9751 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6706 |
| P-glycoprotein Substrate | Non-substrate | 0.8207 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8872 |
| Non-inhibitor | 0.9273 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8801 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7331 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8442 |
| CYP450 2D6 Substrate | Non-substrate | 0.8661 |
| CYP450 3A4 Substrate | Non-substrate | 0.6524 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6012 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7896 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8909 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6725 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9371 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5417 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9811 |
| Non-inhibitor | 0.9505 | |
| AMES Toxicity | Non AMES toxic | 0.7303 |
| Carcinogens | Non-carcinogens | 0.7401 |
| Fish Toxicity | Low FHMT | 0.5621 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9547 |
| Honey Bee Toxicity | High HBT | 0.6419 |
| Biodegradation | Ready biodegradable | 0.7735 |
| Acute Oral Toxicity | III | 0.8099 |
| Carcinogenicity (Three-class) | Non-required | 0.4153 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9009 | LogS |
| Caco-2 Permeability | 1.4884 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7233 | LD50, mol/kg |
| Fish Toxicity | 2.0053 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2951 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Toluenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Toluenes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Toluene - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group. |
From ClassyFire